(4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride

C27H28Cl2OP+ — CID 174834857

IUPAC(4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride
SMILESCCOc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.Cl.Cl
InChIInChI=1S/C27H26OP.2ClH/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;;/h3-21H,2,22H2,1H3;2*1H/q+1;;
InChIKeyQDXUZMSZDWUNNY-UHFFFAOYSA-N
MW470.40 g/mol
LogP6.42
Rot. Bonds7

About (4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride

(4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride (PubChem CID 174834857) has the molecular formula C27H28Cl2OP+ and a molecular weight of 470.40 g/mol. Its IUPAC name is (4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride.

Molecular Properties

Compound Name(4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride
PubChem CID174834857
Molecular FormulaC27H28Cl2OP+
Molecular Weight470.40 g/mol
Exact Mass469.12
IUPAC Name(4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride
SMILESCCOc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.Cl.Cl
InChIInChI=1S/C27H26OP.2ClH/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;;/h3-21H,2,22H2,1H3;2*1H/q+1;;
InChIKeyQDXUZMSZDWUNNY-UHFFFAOYSA-N
XLogP6.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.40
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-ethoxyphenyl)methyl-triphenylphosphanium bromide
CID 2724470
[4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride
CID 23124752
(4-butoxyphenyl)methyl-triphenylphosphanium acetate
CID 87191199
triphenyl-[[4-(4-phenylbutoxy)phenyl]methyl]phosphanium
CID 23124762
[4-(3-cyanobutoxy)phenyl]methyl-triphenylphosphanium
CID 19808921
benzyl-[4-(2-(18F)fluoroethoxy)phenyl]-diphenylphosphanium bromide
CID 162029575
[4-(5-phenoxypentyl)phenyl]methyl-triphenylphosphanium
CID 19755661
triphenyl-[[4-(trifluoromethoxy)phenyl]methyl]phosphanium bromide
CID 22407658
arsane;benzyl(triphenyl)phosphanium;chloride
CID 174558543
benzyl(triphenyl)phosphanium;phosphane;iodide
CID 174958037
benzyl(triphenyl)phosphanium;manganese(2+);dichloride
CID 175569574
[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl-triphenylphosphanium bromide
CID 10393091

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride?
The IUPAC name of (4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride (CID 174834857) is (4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride.
What is the SMILES notation for (4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride?
The canonical SMILES for (4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride is CCOc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.Cl.Cl.
What is the InChIKey of (4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride?
The InChIKey is QDXUZMSZDWUNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26OP.2ClH/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27;;/h3-21H,2,22H2,1H3;2*1H/q+1;;.
What are the key properties of (4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride?
(4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride has a molecular weight of 470.40 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride is sourced from PubChem (CID 174834857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).